4-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 720879
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(nn(c1)C)C)c1nc(NC2CC(=O)N(C2)C(C)C)ncc1
• Canonical SMILES: CC(N1CC(CC1=O)Nc1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C16H22N6O/c1-10(2)22-8-12(7-15(22)23)18-16-17-6-5-14(19-16)13-9-21(4)20-11(13)3/h5-6,9-10,12H,7-8H2,1-4H3,(H,17,18,19)
• InChIKey: SGDCJPDZCMTEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-{[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}-1-isopropylpyrrolidin-2-one
• 别名: 4-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-isopropylpyrrolidin-2-one

理论计算性质

JChem

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.226491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80838007
• LogD (pH = 7.4): 0.8106077
• Log P: 0.81063616
• 摩尔折射率: 100.3894 cm^3
• 极化性: 34.335815 Å^3

Provided by Chembridge

• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.02